Compound Detail
CHEMBL5592077
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COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(O)NC1=O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5592077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDLYYOHLCLRQBZ-WOXVELEUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
0.39
ALogP
7
HBA
4
HBD
160.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.78
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.78 | 5.78 | 1650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 13.0 | nM | 7.89 | Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay | 38687966 |
| SARS-CoV-2 | EC50 | = | 1650.0 | nM | 5.78 | Antiviral activity against SARS CoV-2 infected in African green monkey Vero E6 c... | 38687966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38687966 | 10.1021/acs.jmedchem.3c02469 | Replicase polyprotein 1ab | 1 |
| 38687966 | 10.1021/acs.jmedchem.3c02469 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine